1. Merge all changes including ANMMC straight into devel - #90
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jamesmkrieger wants to merge 162 commits into
Open
1. Merge all changes including ANMMC straight into devel#90jamesmkrieger wants to merge 162 commits into
jamesmkrieger wants to merge 162 commits into
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1. Add Clustering improvements like structural alignment and scripts to ANMMC branch
…imulation Add a mergeInputs EnumParam to the ClustENM(D) protocol: instead of one run per input structure, optionally seed a single run with all of them at once (multi-start, via the comma-separated positional the clustenm app now accepts), giving one combined output ensemble. Add a parallelSim IntParam (merged runs only) that parallelises the per-conformer minimisation/MD across worker processes -- independent of the conformer-generation "parallel" option -- and, on GPU, spreads the workers across the selected GPUs (--parallel_sim / --sim_devices). Defaults preserve the original per-structure behaviour. Tests: add merge and merge+parallelSim cases (test_clustenm) and a merge+fitting+parallelSim case (test_clustenm_fit). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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